(4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

C133H220N4O28 — CID 164962891

About (4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

(4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 164962891) has the molecular formula C133H220N4O28 and a molecular weight of 2323.22 g/mol. Its IUPAC name is (4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: (4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 164962891
• Molecular Formula: C133H220N4O28
• Molecular Weight: 2323.22 g/mol
• Exact Mass: 2321.59
• IUPAC Name: (4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• SMILES: CCC(Cc1ccccc1)C(OC(=O)C1CCCN1C(=O)C1(O)OC(C(C)C)CCC(C)C1=O)C(C)C.CCCOC1CCC(CC(C)C(OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(C)C)CCC2C)C(C)C)CC1OC.COC1C(C)CCC(CC(C)C(OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(C)C)C(C)CC2C)C(C)C)C1O.COC1CC(/C=C(C)/C=C(\C)C(OC(=O)C2CCCCN2C(=O)CC2(O)OC(C(C)C)C(C)CC2C)C(C)C)C=CC1C
• InChI: InChI=1S/C36H59NO6.C34H59NO8.C33H57NO8.C30H45NO6/c1-22(2)33(26(7)17-24(5)18-29-15-14-25(6)31(20-29)41-10)42-35(39)30-13-11-12-16-37(30)32(38)21-36(40)28(9)19-27(8)34(43-36)23(3)4;1-9-18-41-28-16-14-25(20-29(28)40-8)19-23(6)30(22(4)5)42-33(38)26-12-10-11-17-35(26)32(37)31(36)34(39)24(7)13-15-27(43-34)21(2)3;1-18(2)27(22(7)17-24-14-13-20(5)29(40-9)26(24)35)41-32(38)25-12-10-11-15-34(25)31(37)30(36)33(39)23(8)16-21(6)28(42-33)19(3)4;1-7-23(18-22-12-9-8-10-13-22)26(20(4)5)36-28(33)24-14-11-17-31(24)29(34)30(35)27(32)21(6)15-16-25(37-30)19(2)3/h14-15,17-18,22-23,25,27-31,33-34,40H,11-13,16,19-21H2,1-10H3;21-30,39H,9-20H2,1-8H3;18-29,35,39H,10-17H2,1-9H3;8-10,12-13,19-21,23-26,35H,7,11,14-18H2,1-6H3/b24-18+,26-17+
• InChIKey: CBWMFOATXMISRZ-HCNBWTIUSA-N
• XLogP: 21.05
• TPSA: 412.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 42
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2323.22
LogP ≤ 5	21.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The IUPAC name of (4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (CID 164962891) is (4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

What is the SMILES notation for (4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The canonical SMILES for (4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is CCC(Cc1ccccc1)C(OC(=O)C1CCCN1C(=O)C1(O)OC(C(C)C)CCC(C)C1=O)C(C)C.CCCOC1CCC(CC(C)C(OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(C)C)CCC2C)C(C)C)CC1OC.COC1C(C)CCC(CC(C)C(OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(C)C)C(C)CC2C)C(C)C)C1O.COC1CC(/C=C(C)/C=C(\C)C(OC(=O)C2CCCCN2C(=O)CC2(O)OC(C(C)C)C(C)CC2C)C(C)C)C=CC1C.

What is the InChIKey of (4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is CBWMFOATXMISRZ-HCNBWTIUSA-N. The full InChI is InChI=1S/C36H59NO6.C34H59NO8.C33H57NO8.C30H45NO6/c1-22(2)33(26(7)17-24(5)18-29-15-14-25(6)31(20-29)41-10)42-35(39)30-13-11-12-16-37(30)32(38)21-36(40)28(9)19-27(8)34(43-36)23(3)4;1-9-18-41-28-16-14-25(20-29(28)40-8)19-23(6)30(22(4)5)42-33(38)26-12-10-11-17-35(26)32(37)31(36)34(39)24(7)13-15-27(43-34)21(2)3;1-18(2)27(22(7)17-24-14-13-20(5)29(40-9)26(24)35)41-32(38)25-12-10-11-15-34(25)31(37)30(36)33(39)23(8)16-21(6)28(42-33)19(3)4;1-7-23(18-22-12-9-8-10-13-22)26(20(4)5)36-28(33)24-14-11-17-31(24)29(34)30(35)27(32)21(6)15-16-25(37-30)19(2)3/h14-15,17-18,22-23,25,27-31,33-34,40H,11-13,16,19-21H2,1-10H3;21-30,39H,9-20H2,1-8H3;18-29,35,39H,10-17H2,1-9H3;8-10,12-13,19-21,23-26,35H,7,11,14-18H2,1-6H3/b24-18+,26-17+;;;.

What are the key properties of (4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

(4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 2323.22 g/mol, XLogP of 21.05, 42 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 164962891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).